[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate

C23H23F3N2O4S — CID 41114901

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21)NCC(F)(F)F
InChIInChI=1S/C23H23F3N2O4S/c24-23(25,26)14-27-20(29)12-32-22(31)17-9-3-4-11-19(17)33-13-21(30)28-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11,18H,5,7,10,12-14H2,(H,27,29)(H,28,30)/t18-/m1/s1
InChIKeyZYQYQXZJCNCUDS-GOSISDBHSA-N
MW480.51 g/mol
LogP3.81
Rot. Bonds8

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate (PubChem CID 41114901) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate
PubChem CID41114901
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21)NCC(F)(F)F
InChIInChI=1S/C23H23F3N2O4S/c24-23(25,26)14-27-20(29)12-32-22(31)17-9-3-4-11-19(17)33-13-21(30)28-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11,18H,5,7,10,12-14H2,(H,27,29)(H,28,30)/t18-/m1/s1
InChIKeyZYQYQXZJCNCUDS-GOSISDBHSA-N
XLogP3.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxybenzoate
CID 2365675
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 51454589
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-hydroxy-3-methylbenzoate
CID 2578012
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 27324774
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2,6-difluorobenzoate
CID 6599915
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-propan-2-ylbenzoate
CID 2505318
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891387
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-pyrrol-1-ylbenzoate
CID 55386101
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821281

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate (CID 41114901) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N[C@@H]1CCCc2ccccc21)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate?
The InChIKey is ZYQYQXZJCNCUDS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c24-23(25,26)14-27-20(29)12-32-22(31)17-9-3-4-11-19(17)33-13-21(30)28-18-10-5-7-15-6-1-2-8-16(15)18/h1-4,6,8-9,11,18H,5,7,10,12-14H2,(H,27,29)(H,28,30)/t18-/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate has a molecular weight of 480.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]sulfanylbenzoate is sourced from PubChem (CID 41114901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).